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CAS 117027-46-0 BOC-D-3,3-DIPHENYLALANINE molecular structure lightbox
CAS RN: 117027-46-0

BOC-D-3,3-DIPHENYLALANINE

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250920 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS117027-46-0
  • Purity/Analytical Methods: >99.0%
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117027-46-0 / (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3,3-diphenylpropanoic acid

Boc-L-3,3-Diphenylalanine | Boc-3,3-diphenyl-L-alanine | (S)-2-((tert-Butoxycarbonyl)amino)-3,3-diphenylpropanoic acid

Standard CAS: 117027-46-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117027-46-0
Multi CAS
Yes
Molecular Formula
C20H23NO4
Molecular Weight
341.400000
Exact Mass
341.162708
SMILES
CC(C)(C)OC(=O)N[C@H](C(C1=CC=CC=C1)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C20H23NO4/c1-20(2,3)25-19(24)21-17(18(22)23)16(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13,16-17H,1-3H3,(H,21,24)(H,22,23)/t17-/m1/s1
InChIKey
TYJDOLCFYZSNQC-QGZVFWFLSA-N
Synonyms
Boc-L-3,3-Diphenylalanine Boc-3,3-diphenyl-L-alanine (S)-2-((tert-Butoxycarbonyl)amino)-3,3-diphenylpropanoic acid (s)-n-boc-2-amino-3,3-diphenylpropionic acid MFCD00191186

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
95.52
TPSA
75.63

LogP / Solubility

WLOGP
3.8
MLOGP
3.36
XLogP3
4
Consensus LogP
3.72
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.1
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

Safety & Transport

GHS Hazard Statements
Not Classified Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

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